2-(4H-1,2,4-triazol-4-yl)ethan-1-ol

• ChemBase ID: 308402
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: n1(cnnc1)CCO
• Canonical SMILES: OCCn1cnnc1
• InChI: InChI=1S/C4H7N3O/c8-2-1-7-3-5-6-4-7/h3-4,8H,1-2H2
• InChIKey: YOSYLAYVXLOORB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4H-1,2,4-triazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1,2,4-triazol-4-yl)ethanol
• Synonyms: 4-(2-HYDROXYETHYL)-1,2,4-TRIAZOLE; 2-(4H-1,2,4-triazol-4-yl)ethanol

Database IDs

• CAS Number: 66760-19-8
• MDL Number: MFCD03265455

CALCULATED PROPERTIES

• Acid pKa: 15.448472
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5723696
• LogD (pH = 7.4): -1.5721052
• Log P: -1.5721018
• Molar Refractivity: 30.418 cm^3
• Polarizability: 10.555627 Å^3
• Polar Surface Area: 50.94 Å^2

PROPERTIES

Product Information

• Purity: 98%